This old version of Proteopedia is provided for student assignments while the new version is undergoing repairs. Content and edits done in this old version of Proteopedia after March 1, 2026 will eventually be lost when it is retired in about June of 2026.
Apply for new accounts at the new Proteopedia. Your logins will work in both the old and new versions.
2bts
From Proteopedia
| Line 4: | Line 4: | ||
==Overview== | ==Overview== | ||
| - | N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active | + | N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50=808 nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50=20 nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported. |
==About this Structure== | ==About this Structure== | ||
| Line 13: | Line 13: | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
[[Category: Single protein]] | [[Category: Single protein]] | ||
| - | [[Category: Transferred entry: 2 | + | [[Category: Transferred entry: 2 7.11 1]] |
[[Category: Amici, R.]] | [[Category: Amici, R.]] | ||
[[Category: Casale, E.]] | [[Category: Casale, E.]] | ||
| Line 31: | Line 31: | ||
[[Category: transferase]] | [[Category: transferase]] | ||
| - | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on | + | ''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Feb 21 16:41:33 2008'' |
Revision as of 14:41, 21 February 2008
|
STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032
Overview
N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50=808 nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC50=20 nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported.
About this Structure
2BTS is a Single protein structure of sequence from Homo sapiens with as ligand. Active as Transferred entry: 2.7.11.1, with EC number 2.7.1.37 Known structural/functional Site: . Full crystallographic information is available from OCA.
Reference
Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors., Vulpetti A, Casale E, Roletto F, Amici R, Villa M, Pevarello P, J Mol Graph Model. 2006 Mar;24(5):341-8. Epub 2005 Nov 2. PMID:16260160
Page seeded by OCA on Thu Feb 21 16:41:33 2008
Categories: Homo sapiens | Single protein | Transferred entry: 2 7.11 1 | Amici, R. | Casale, E. | Pevarello, P. | Roletto, F. | Villa, M. | Vulpetti, A. | U32 | Atp-binding | Cell cycle | Cell division | Mitosis | Phosphorylation | Polymorphism | Protein kinase | Serine/threonine-protein 2 kinase | Transferase
